Tune in January 17th, in a follow up to last week's webinar on cctbx.xfel and DIALS, to learn how to Get the most out of your XFEL data with IOTA and PRIME. Mona Uervirojnangkoorn and Art Lyubimov from Stanford University will give a joint presentation.
Getting the most out of your XFEL data with IOTA and PRIME
and Art Lyubimov, HHMI Research Specialist
Axel Brunger's Group, Stanford University
Host: Jason Key
X-ray free electron lasers (XFELs) have opened another door of opportunity for the study of macromolecular structures. The ultra-bright and ultra-fast XFEL pulse allows amplifications of diffraction intensities while outpacing radiation damage, making XFELs ideal for micro- and nano-crystals as well as radiation-sensitive systems. However, challenges remain in the processing of XFEL diffraction images due to the inherent difficulty in indexing and integrating zero-rotation (“still”) diffraction patterns, the erratic nature of the XFEL beam spectrum and the high variability of multi-crystal experiments. Our current XFEL data processing pipeline is a two-steps process, which is handled by IOTA (Integration Optimization, Triage and Analysis tool) and PRIME (Post-refinement and Merging program) sequentially. To maximize the quality and the number of integrated reflections during the integration step, IOTA optimally determines spot-finding parameters for individual diffraction images using a grid search algorithm. Integration results including partially recorded intensities, crystal orientations, and unit-cells are passed on to PRIME for post-refinement and merging. This webinar will focus on getting started with IOTA and PRIME and introduce some useful workarounds for especially challenging cases.
For more information see the cctbx.xfel website and read these publications
- A.Y.Lyubimov, M.Uervirojnangkoorn, O.B.Zeldin, Q.Zhou, M.Zhao, A.S.Brewster, T.Michels-Clark, J.M.Holton, N.K.Sauter, W.I.Weis, and A.T.Brunger (2016). Advances in X-ray free electron laser (XFEL) diffraction data processing applied to the crystal structure of the synaptotagmin-1 / SNARE complex. Elife 5e18740 (2016) | Reprint
- A.Y.Lyubimov, M.Uervirojnangkoorn, O.B.Zeldin, A.S.Brewster, T.D.Murray, N.K.Sauter, J.M.Berger, W.I.Weis, A.T.Brunger. IOTA : integration optimization, triage and analysis tool for the processing of XFEL diffraction images. J Appl Crystallogr 49, 1–8 (2016) | Reprint
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